Information card for entry 7715268

Structure parameters

• Formula: C7 H7 N11 O8
• Calculated formula: C7 H7 N11 O8
• SMILES: O=N(=O)N1[C@H]2N(N(=O)=O)[C@@H]3N[C@@H]4N(N(=O)=O)[C@H]2N(N(=O)=O)[C@@H]4N([C@H]13)C#N
• Title of publication: Highly energetic <i>N</i>-cyano-substituted CL-20 analogues: challenging the stability limits of polynitro hexaazaisowurtzitanes.
• Authors of publication: Parakhin, Vladimir V.; Pokhvisneva, Galina V.; Shlykova, Nina I.; Samigullina, Aida I.; Nikitin, Sergei V.; Smirnov, Gennady A.; Gordeev, Pavel B.; Kon'kova, Tatyana S.; Lempert, David B.; Pivkina, Alla N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6100 - 6111
• a: 7.67654 ± 0.00007 Å
• b: 15.58666 ± 0.00016 Å
• c: 10.82025 ± 0.00011 Å
• α: 90°
• β: 96.3532 ± 0.0009°
• γ: 90°
• Cell volume: 1286.71 ± 0.02 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No